Structure of molecule 92235

Molecule card · MolClass #92235

AZM225

AZM225: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
92235
InChIKey
APLGQRPVXWWNAW-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(C)c(c1)NC(=O)CC34(CC2CC(CC(C2)C3)C4)
Standard InChI
InChI=1S/C20H27NO2/c1-13-3-4-17(23-2)8-18(13)21-19(22)12-20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H,21,22)
Stored Murcko scaffold
c1ccc(cc1)N[CH]CC23CC4CC(CC(C4)C2)C3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.564
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM225